MMsINC Database Search


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MMsINC code: MMs00140613

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₂

SMILES:

S1CC(n2c3c(nc12)cccc3)CS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O2S2/c1-12-6-8-14(9-7-12)23(20,21)11-13-10-22-17-18-15-4-2-3-5-16(15)19(13)17/h2-9,13H,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7517 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -5.87952	SlogP: 3.56092	Reactive groups: 0

Topological Properties
Globularity: 0.0818204	Sterimol/B1: 2.56422	Sterimol/B2: 3.40379	Sterimol/B3: 5.05691
Sterimol/B4: 7.11135	Sterimol/L: 15.7701

Surface and Volume Properties
Accessible surface: 554.548	Positive charged surface: 273.439	Negative charged surface: 281.109	Volume: 307
Hydrophobic surface: 418.464	Hydrophilic surface: 136.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.